Abstract
Complete geometry optimizations of trans, Trans, trans, Trans, trans-, gauche, Trans, trans, Trans, trans-, trans, Trans, trans, Cis, trans-, and gauche, Trans, trans, Cis, trans-octa-1,3,5,7-te-traenes were carried out at the RHF/6-31G level. Characteristic changes in the geometry are found in going from the planar conformers of octatetraene to the corresponding higher-energy stable forms. The harmonic force constants were computed for the above conformers at the RHF/6-31G//RHF/6-31G level using analytical second derivatives. The computed force fields of these four molecules were then corrected using empirical scale factors transferred fromtrans-buta-1,3-diene. To account for the vibronic coupling effect, which may be a characteristic of oligoenes, a special scale factor was introduced for the two internal coordinates which correspond to stretching the central C=C double bonds. A complete assignment of the experimental spectra oft, T, t, T, t-octatetraene is also given.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
